MMsINC Database Search


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MMsINC code: MMs01411661

Type: Neutral
Formula: C₂₁H₂₂ClNO₃

SMILES:

Clc1ccc(cc1)C(=O)c1ccc(OCC(=O)NC2CCCCC2)cc1

InChI:

InChI=1/C21H22ClNO3/c22-17-10-6-15(7-11-17)21(25)16-8-12-19(13-9-16)26-14-20(24)23-18-4-2-1-3-5-18/h6-13,18H,1-5,14H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9956 kcal/mol

Physical Properties
Molecular Weight: 371.864 g/mol	logS: -5.88607	SlogP: 4.3987	Reactive groups: 0

Topological Properties
Globularity: 0.0283679	Sterimol/B1: 2.45127	Sterimol/B2: 3.56674	Sterimol/B3: 4.03598
Sterimol/B4: 8.48671	Sterimol/L: 20.6141

Surface and Volume Properties
Accessible surface: 659.155	Positive charged surface: 383.047	Negative charged surface: 276.108	Volume: 350.625
Hydrophobic surface: 570.456	Hydrophilic surface: 88.699

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.